GENERAL INFO

Title: 000257744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Br2N2O6P2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1926.98583950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0028 9.6518 9.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8360 -234.6011 -191.2061 -2.8055 0.0004 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -1926.98570115 Eh
Zero-point correction 0.335256 Eh
Thermal correction to Energy 0.363968 Eh
Thermal correction to Enthalpy 0.364913 Eh
Thermal correction to Gibbs Free Energy 0.269825 Eh
Sum of electronic and zero-point Energies -1926.650445 Eh
Sum of electronic and thermal Energies -1926.621733 Eh
Sum of electronic and thermal Enthalpies -1926.620789 Eh
Sum of electronic and thermal Free Energies -1926.715876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0003 9.6519 9.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3180 -235.1291 -188.1432 -2.2570 0.0003 0.0018

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